1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine

C16H25N5O4S — CID 2920412

IUPAC1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C16H25N5O4S/c1-17-5-9-19(10-6-17)15-4-3-14(21(22)23)13-16(15)26(24,25)20-11-7-18(2)8-12-20/h3-4,13H,5-12H2,1-2H3
InChIKeyVMARIWRVTDUYQU-UHFFFAOYSA-N
MW383.47 g/mol
LogP0.28
Rot. Bonds4

About 1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine

1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine (PubChem CID 2920412) has the molecular formula C16H25N5O4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
PubChem CID2920412
Molecular FormulaC16H25N5O4S
Molecular Weight383.47 g/mol
Exact Mass383.16
IUPAC Name1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C16H25N5O4S/c1-17-5-9-19(10-6-17)15-4-3-14(21(22)23)13-16(15)26(24,25)20-11-7-18(2)8-12-20/h3-4,13H,5-12H2,1-2H3
InChIKeyVMARIWRVTDUYQU-UHFFFAOYSA-N
XLogP0.28
TPSA90.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 3276698
1-(2,5-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 5034124
1-(4-fluorophenyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 87015937
N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
CID 55377897
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 133271352
1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine
CID 36833622
1-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2855419
1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 2941993
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9184042
2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 99802300
1-(2-chloro-4-nitrophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 2931061

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine?
The IUPAC name of 1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine (CID 2920412) is 1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine.
What is the SMILES notation for 1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine?
The canonical SMILES for 1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine is CN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)CC1.
What is the InChIKey of 1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine?
The InChIKey is VMARIWRVTDUYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O4S/c1-17-5-9-19(10-6-17)15-4-3-14(21(22)23)13-16(15)26(24,25)20-11-7-18(2)8-12-20/h3-4,13H,5-12H2,1-2H3.
What are the key properties of 1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine?
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine has a molecular weight of 383.47 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine is sourced from PubChem (CID 2920412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).